Materials Data on Ba2CuClO2 by Materials Project

Abstract

Ba2CuO2Cl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.60 Å. All Ba–Cl bond lengths are 3.37 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with three equivalent ClBa6 octahedra, corners with seven equivalent OBa3Cu tetrahedra, and edges with three equivalent ClBa6 octahedra. The corner-sharing octahedral tilt angles are 26°. Cl1- is bonded to six equivalent Ba2+ atoms to form ClBa6 octahedra that share corners with six equivalent OBa3Cu tetrahedra, edges with six equivalent ClBa6 octahedra, and edges with six equivalent OBa3Cu tetrahedra.